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- ChemComp-Q7X: 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]etha... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q7X
NameName: 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one

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Chemical information

Composition
Formula: C11H12FNO2 / Number of atoms: 27 / Formula weight: 209.217 / Formal charge: 0
Others

5sod

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q7X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SOD
History
Create componentJun 1, 2022
Initial releaseDec 20, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(=O)N1CC(C)Oc2c(F)cccc21
CACTVS 3.385C[CH]1CN(C(C)=O)c2cccc(F)c2O1
OpenEye OEToolkits 2.0.7CC1CN(c2cccc(c2O1)F)C(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C(C)=O)c2cccc(F)c2O1
OpenEye OEToolkits 2.0.7C[C@H]1CN(c2cccc(c2O1)F)C(=O)C

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InChI

InChI 1.03InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3

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InChIKey

InChI 1.03QFYVKVSXHXQAQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-[(2~{S})-8-fluoranyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

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PDB entries

Showing all 2 items

PDB-5sod:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1730522163

PDB-7h73:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1730522163 (CHIKV_MacB-x0505)

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